Self-consistent calculation
ISTART = 1
ICHARG = 1
#PREC = High
LREAL = .FALSE. #Auto
#ISIF=3
EDIFF = 1E-04 stopping-criterion for ELM
IBRION = 1
EDIFFG = -0.01 #eV/A
NSW = 1024
#IALGO = 38
#LWAVE=.FALSE.
ISMEAR = 0 #-5
SIGMA = 0.01 #0.05
LHFCALC = .TRUE.
HFSCREEN = 0.20
ALGO = N
TIME = 0.4
No comments:
Post a Comment